2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane

C61H121N3 — CID 155596747

IUPAC2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane
SMILESC.C=C(C)CCC(C)CCCCCCCCC.CCCCCCCCC.[H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C35H65N3.C16H32.C9H20.CH4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3;1-5-6-7-8-9-10-11-12-16(4)14-13-15(2)3;1-3-5-7-9-8-6-4-2;/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3;16H,2,5-14H2,1,3-4H3;3-9H2,1-2H3;1H4/b12-11-,15-14-,36-35+;;;
InChIKeyZNNKTTOQBRLOES-YPZJVXCWSA-N
MW896.66 g/mol
LogP20.62
Rot. Bonds47

About 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane

2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane (PubChem CID 155596747) has the molecular formula C61H121N3 and a molecular weight of 896.66 g/mol. Its IUPAC name is 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane.

Molecular Properties

Compound Name2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane
PubChem CID155596747
Molecular FormulaC61H121N3
Molecular Weight896.66 g/mol
Exact Mass895.96
IUPAC Name2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane
SMILESC.C=C(C)CCC(C)CCCCCCCCC.CCCCCCCCC.[H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C35H65N3.C16H32.C9H20.CH4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3;1-5-6-7-8-9-10-11-12-16(4)14-13-15(2)3;1-3-5-7-9-8-6-4-2;/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3;16H,2,5-14H2,1,3-4H3;3-9H2,1-2H3;1H4/b12-11-,15-14-,36-35+;;;
InChIKeyZNNKTTOQBRLOES-YPZJVXCWSA-N
XLogP20.62
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.66
LogP ≤ 520.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane with MolForge

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Related Compounds

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2-Ethylimino-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]hexan-1-amine
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(7R,9E)-N-ethyl-10-fluoro-3-imino-7-methyl-N-(pyrrolidin-2-ylmethyl)dodeca-1,9-dien-4-amine
CID 169992386
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CID 58069474
N,N'-dimethyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069871
N'-butyl-N'-methyl-N-[2-[[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]amino]ethyl]ethane-1,2-diamine
CID 58428254
(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722436
2-Methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
CID 67722438
5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686070
N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686382
N-[6-[[6-butylidene-15-(hydrazinylhydrazinylidene)-4-methylpentadecan-2-ylidene]amino]hexyl]-6-(4-methylpentan-2-ylideneamino)hexan-1-amine
CID 87646287

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane?
The IUPAC name of 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane (CID 155596747) is 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane.
What is the SMILES notation for 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane?
The canonical SMILES for 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane is C.C=C(C)CCC(C)CCCCCCCCC.CCCCCCCCC.[H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane?
The InChIKey is ZNNKTTOQBRLOES-YPZJVXCWSA-N. The full InChI is InChI=1S/C35H65N3.C16H32.C9H20.CH4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3;1-5-6-7-8-9-10-11-12-16(4)14-13-15(2)3;1-3-5-7-9-8-6-4-2;/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3;16H,2,5-14H2,1,3-4H3;3-9H2,1-2H3;1H4/b12-11-,15-14-,36-35+;;;.
What are the key properties of 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane?
2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane has a molecular weight of 896.66 g/mol, XLogP of 20.62, 47 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane is sourced from PubChem (CID 155596747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).